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NCID-ZINC01712367

 MMsINC code: MMs02339090
Type: Neutral
Formula: C7H12INO2
SMILES:   IC1CCCC1NC(OC)=O
InChI:   InChI=1/C7H12INO2/c1-11-7(10)9-6-4-2-3-5(6)8/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.11059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.082 g/mol  logS: -2.40235  SlogP: 2.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850253  Sterimol/B1: 2.85056  Sterimol/B2: 3.11234  Sterimol/B3: 3.53947
  Sterimol/B4: 5.15924  Sterimol/L: 11.8547 
 
 Surface and Volume Properties
  Accessible surface: 380.672  Positive charged surface: 251.055  Negative charged surface: 129.618  Volume: 177.75
  Hydrophobic surface: 327.057  Hydrophilic surface: 53.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.